(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol

C29H50O5S — CID 102175081

About (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol

(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol (PubChem CID 102175081) has the molecular formula C29H50O5S and a molecular weight of 510.78 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
• PubChem CID: 102175081
• Molecular Formula: C29H50O5S
• Molecular Weight: 510.78 g/mol
• Exact Mass: 510.34
• IUPAC Name: (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
• SMILES: CCC(O)(CC)CCS[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O)C(OCCO)[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C29H50O5S/c1-5-29(33,6-2)14-17-35-20(3)23-11-12-24-22(8-7-13-28(23,24)4)10-9-21-18-25(31)27(26(32)19-21)34-16-15-30/h9-10,20,23-27,30-33H,5-8,11-19H2,1-4H3/b21-9-,22-10+/t20-,23+,24-,25?,26+,27?,28+/m0/s1
• InChIKey: BRMAGUXDTDDKSI-FSIRQBNHSA-N
• XLogP: 5.01
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?

The IUPAC name of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol (CID 102175081) is (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol.

What is the SMILES notation for (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?

The canonical SMILES for (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol is CCC(O)(CC)CCS[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O)C(OCCO)[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?

The InChIKey is BRMAGUXDTDDKSI-FSIRQBNHSA-N. The full InChI is InChI=1S/C29H50O5S/c1-5-29(33,6-2)14-17-35-20(3)23-11-12-24-22(8-7-13-28(23,24)4)10-9-21-18-25(31)27(26(32)19-21)34-16-15-30/h9-10,20,23-27,30-33H,5-8,11-19H2,1-4H3/b21-9-,22-10+/t20-,23+,24-,25?,26+,27?,28+/m0/s1.

What are the key properties of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?

(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol has a molecular weight of 510.78 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol is sourced from PubChem (CID 102175081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).